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Author(s):   Polino, D.; Famulari, A.; Cavallotti, C.
Title:   Analysis of the Reactivity on the C7H6 Potential Energy Surface
Journal:   J. Phys. Chem. A
Volume:   115
Page(s):   7928 - 7936
Year:   2011
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2011POL/FAM7928-7936

Reaction:   1,3-Cyclopentadiene, 5-ethenylidene-C2H2 + CH2=C=C=C=CH2
Reaction order:   1
Temperature:   1500 - 2100 K
Rate expression:   3.5x1016 [s-1] e-444759 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   The reactivity on the C7H6 potential energy surface was studied using ab initio quantum mechanics calculations. The investigated energy surface consisted of 27 wells connected by 39 transition states. Rate constants for decomposition reactions were calculated using transition state theory.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
1500 1.14E1
1550 3.60E1
1600 1.06E2
1650 2.91E2
1700 7.56E2
1750 1.86E3
1800 4.34E3
1850 9.70E3
1900 2.08E4
1950 4.27E4
2000 8.48E4
2050 1.63E5
2100 3.03E5